Chemical Properties of 2,2,4-Trimethyl-1,3-pentanediol diisobutyrate (CAS 6846-50-0)

InChI

InChI=1S/C16H30O4/c1-10(2)13(20-15(18)12(5)6)16(7,8)9-19-14(17)11(3)4/h10-13H,9H2,1-8H3

InChI Key

OMVSWZDEEGIJJI-UHFFFAOYSA-N

Formula

C16H30O4

SMILES

CC(C)C(=O)OCC(C)(C)C(OC(=O)C(C)C)C(C)C

Molecular Weight¹

286.41

CAS

6846-50-0

Other Names

• Propanoic acid, 2-methyl-, 2,2-dimethyl-1-(1-methylethyl)-1,3-propanediyl ester
• 1,3-Pentanediol, 2,2,4-trimethyl-, diisobutyrate
• Kodaflex txib
• Isobutyric acid, 1-isopropyl-2,2-dimethyltrimethylene ester
• 2,2,4-Trimethylpentanediol-1,3-diisobutyrate
• Txib
• 1-isopropyl-2,2-dimethyltrimethylene diisobutyrate

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• P_c : Critical Pressure (kPa).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.6955		Relay (1.0) Calculated Property
ΔfusH°	24.43	kJ/mol	Joback Calculated Property
ΔvapH°	75.14	kJ/mol	Relay (1.0) Calculated Property
logPoct/wat	3.436		Crippen Calculated Property
McVol	251.180	ml/mol	McGowan Calculated Property
Pc	1378.88	kPa	Joback Calculated Property
Inp	[1587.50; 1591.00]
Inp	1587.50		NIST
Inp	1591.00		NIST
Inp	1587.50		NIST
Tboil	528.87	K	Relay (1.0) Calculated Property
Tc	719.36	K	Relay (1.0) Calculated Property
Tfus	281.27	K	Relay (1.0) Calculated Property
Vc	0.923	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Enthalpy of formation at standard conditions, Standard Gibbs free energy of formation, Ionization energy, Log10 of Water solubility in mol/l for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[374.86; 864.62]	J/mol×K	[273.00; 1000.00]	Joback Predicted correlation
Equation			Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K
Coefficient A			7.96100e+00
Coefficient B			1.56376e+00
Coefficient C			-8.42000e-04
Coefficient D			1.34900e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	374.86	J/mol×K	273.00	Calculated Property
Cp,gas	461.77	J/mol×K	353.78	Calculated Property
Cp,gas	539.57	J/mol×K	434.56	Calculated Property
Cp,gas	608.67	J/mol×K	515.33	Calculated Property
Cp,gas	669.51	J/mol×K	596.11	Calculated Property
Cp,gas	722.50	J/mol×K	676.89	Calculated Property
Cp,gas	768.09	J/mol×K	757.67	Calculated Property
Cp,gas	806.68	J/mol×K	838.44	Calculated Property
Cp,gas	838.72	J/mol×K	919.22	Calculated Property
Cp,gas	864.62	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0133465; 0.0000801]	Pa×s	[297.16; 604.91]	Joback Predicted correlation
Equation			Y = exp(A + B/T + C·ln(T) + D·T^E) Y is η in Pa×s, T in K
Coefficient A			-1.43726e+01
Coefficient B			2.98826e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			297.16
Temperature range, max.			604.91
η	0.0133465	Pa×s	297.16	Calculated Property
η	0.0047280	Pa×s	331.35	Calculated Property
η	0.0020338	Pa×s	365.55	Calculated Property
η	0.0010107	Pa×s	399.74	Calculated Property
η	0.0005608	Pa×s	433.94	Calculated Property
η	0.0003391	Pa×s	468.13	Calculated Property
η	0.0002196	Pa×s	502.33	Calculated Property
η	0.0001503	Pa×s	536.52	Calculated Property
η	0.0001077	Pa×s	570.72	Calculated Property
η	0.0000801	Pa×s	604.91	Calculated Property

Similar Compounds

Find more compounds similar to 2,2,4-Trimethyl-1,3-pentanediol diisobutyrate.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
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